1,1,3,3,3-pentafluoro-2-[2-(1-hydroxyethenyl)cyclohexanecarbonyl]oxypropane-1-sulfonic acid

C12H15F5O6S — CID 88902024

IUPAC1,1,3,3,3-pentafluoro-2-[2-(1-hydroxyethenyl)cyclohexanecarbonyl]oxypropane-1-sulfonic acid
SMILESC=C(O)C1CCCCC1C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C12H15F5O6S/c1-6(18)7-4-2-3-5-8(7)9(19)23-10(11(13,14)15)12(16,17)24(20,21)22/h7-8,10,18H,1-5H2,(H,20,21,22)
InChIKeyWWQOKNXMQNWACQ-UHFFFAOYSA-N
MW382.30 g/mol
LogP2.82
Rot. Bonds5

About 1,1,3,3,3-pentafluoro-2-[2-(1-hydroxyethenyl)cyclohexanecarbonyl]oxypropane-1-sulfonic acid

1,1,3,3,3-pentafluoro-2-[2-(1-hydroxyethenyl)cyclohexanecarbonyl]oxypropane-1-sulfonic acid (PubChem CID 88902024) has the molecular formula C12H15F5O6S and a molecular weight of 382.30 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-[2-(1-hydroxyethenyl)cyclohexanecarbonyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-[2-(1-hydroxyethenyl)cyclohexanecarbonyl]oxypropane-1-sulfonic acid
PubChem CID88902024
Molecular FormulaC12H15F5O6S
Molecular Weight382.30 g/mol
Exact Mass382.05
IUPAC Name1,1,3,3,3-pentafluoro-2-[2-(1-hydroxyethenyl)cyclohexanecarbonyl]oxypropane-1-sulfonic acid
SMILESC=C(O)C1CCCCC1C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C12H15F5O6S/c1-6(18)7-4-2-3-5-8(7)9(19)23-10(11(13,14)15)12(16,17)24(20,21)22/h7-8,10,18H,1-5H2,(H,20,21,22)
InChIKeyWWQOKNXMQNWACQ-UHFFFAOYSA-N
XLogP2.82
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,1,3,3,3-pentafluoro-2-[2-[(3-methyloxetan-3-yl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid
CID 129070545
1,1,3,3,3-pentafluoro-2-[2-[(4-iodophenyl)carbamoyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid
CID 164728242
2-(2-cyclopentyloxyacetyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 58091887
2-(2-cyclohexyloxyacetyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 58091907
2-cyclohexyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 87208246
2-(cyclopent-2-ene-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 121311778
1,1,3,3,3-pentafluoro-2-(5-oxopyrrolidine-2-carbonyl)oxypropane-1-sulfonic acid
CID 146605607
1,1,3,3,3-pentafluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxypropane-1-sulfonic acid
CID 170444310
2-(1,1,1,3-tetrafluoropropan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 71012816
1,1,3,3,3-pentafluoro-2-(5-hydroxy-3-methylbicyclo[2.2.1]heptane-2-carbonyl)oxypropane-1-sulfonic acid
CID 89072490
2-(3-ethylbicyclo[3.3.1]nonane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 89393189
2-alumanyl-2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid
CID 146922093

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-[2-(1-hydroxyethenyl)cyclohexanecarbonyl]oxypropane-1-sulfonic acid?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-[2-(1-hydroxyethenyl)cyclohexanecarbonyl]oxypropane-1-sulfonic acid (CID 88902024) is 1,1,3,3,3-pentafluoro-2-[2-(1-hydroxyethenyl)cyclohexanecarbonyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-[2-(1-hydroxyethenyl)cyclohexanecarbonyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-[2-(1-hydroxyethenyl)cyclohexanecarbonyl]oxypropane-1-sulfonic acid is C=C(O)C1CCCCC1C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-[2-(1-hydroxyethenyl)cyclohexanecarbonyl]oxypropane-1-sulfonic acid?
The InChIKey is WWQOKNXMQNWACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F5O6S/c1-6(18)7-4-2-3-5-8(7)9(19)23-10(11(13,14)15)12(16,17)24(20,21)22/h7-8,10,18H,1-5H2,(H,20,21,22).
What are the key properties of 1,1,3,3,3-pentafluoro-2-[2-(1-hydroxyethenyl)cyclohexanecarbonyl]oxypropane-1-sulfonic acid?
1,1,3,3,3-pentafluoro-2-[2-(1-hydroxyethenyl)cyclohexanecarbonyl]oxypropane-1-sulfonic acid has a molecular weight of 382.30 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-[2-(1-hydroxyethenyl)cyclohexanecarbonyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 88902024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).